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HoBeOs

Alexandria ALEX

Alex-ID: agm005697676 · 空间群: Imma (#74)

基础信息

化学式
HoBeOs
Alex-ID
agm005697676
元素数
3
位点数
6
空间群
Imma (#74)
晶系
orthorhombic
体积
97.31
ų
晶胞参数 a
5.2204
Å
晶胞参数 b
5.1400
Å
晶胞参数 c
5.1400
Å
α 角
60.80
°
β 角
59.48
°
γ 角
59.48
°

组成

元素组成(原子分数)
组成信息
化学式
HoBeOs
Ho
2.00 · 33.3%
Be
2.00 · 33.3%
Os
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0555
eV/atom
形成能
-0.2580
eV/atom
校正后总能量
-40.6167
eV
原始总能量
-40.6167
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0512
eV
费米能级态密度
3.3412
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_63_spg74

分解产物

Ho5Os2 Be3Os HoOs2

计算时间

2023-06-16 22:00:57.543328

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697676).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005697676
data_agm005697676
_cell_length_a     5.22038
_cell_length_b     5.13999
_cell_length_c     5.13999
_cell_angle_alpha  60.80030
_cell_angle_beta   59.48127
_cell_angle_gamma  59.48126
_cell_volume       97.31454
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ho1 Ho 0.87078 0.37922 0.37922 1.00000
  Ho2 Ho 0.12922 0.62078 0.62078 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.50000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
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